Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:57 UTC |
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Update date | 2015-07-21 06:44:39 UTC |
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Primary ID | FDB020327 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Adlumidiceine |
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Description | Adlumidiceine belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Adlumidiceine. |
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CAS Number | 51059-65-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H21NO7 |
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IUPAC name | 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid |
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InChI Identifier | InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25) |
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InChI Key | ZWRGIDKDYJXLHP-UHFFFAOYSA-N |
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Isomeric SMILES | CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1 |
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Average Molecular Weight | 399.3939 |
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Monoisotopic Molecular Weight | 399.131802031 |
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Classification |
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Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- Benzodioxole
- Phenethylamine
- Aryl ketone
- Aryl alkyl ketone
- Aralkylamine
- Benzenoid
- Amino acid or derivatives
- Ketone
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid
- Acetal
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Adlumidiceine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9814000000-bbe3dbbb57aa125870c5 | Spectrum | Predicted GC-MS | Adlumidiceine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0aor-9081400000-97a55f4e45d6c8607b11 | Spectrum | Predicted GC-MS | Adlumidiceine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Adlumidiceine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0109300000-1d991c45ec584e2e0ef2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-1917000000-d70d2ce3801b285396e9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-0901000000-0459ad44bb162c4ee6e8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-0009000000-7ec7b5f0ba44f55f18c3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0109000000-87bc3b5e28063d85fb74 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-075j-2449000000-447f37c315814e4157cb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0k92-0009000000-f3088e7b8f04c6593145 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-a5e85de0d329b6b4c9a7 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-2529000000-07f124bc406639f8f0dc | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009800000-4d33e5c9630dafbce47b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0109000000-76391d0da443775eec51 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-1923000000-8758c9604ab41474c536 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777492 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40552 |
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CRC / DFC (Dictionary of Food Compounds) ID | MOF54-L:MOF54-L |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00027269 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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